NP-MRD: Showing NP-Card for 11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol (NP0275695)

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Record Information

Version

2.0

Created at

2022-09-08 23:31:11 UTC

Updated at

2022-09-08 23:31:11 UTC

NP-MRD ID

NP0275695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol

Description

11,24-Bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]Dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol is found in Lissoclinum patella. Based on a literature review very few articles have been published on 11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]Dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092201312D          

 52 55  0  0  0  0            999 V2000
    8.8684    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3261    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207   -0.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -1.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -3.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8016   -3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5566   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7797   -4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3980   -3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5918   -2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4408   -1.4971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -2.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -2.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13  9  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
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 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 16  1  4  0  0  0
M  END

     RDKit          3D

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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 10 65  1  6
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 11 67  1  0
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 12 69  1  0
M  END


  Mrv1652309092201312D          

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    9.3729   -1.5900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -2.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -3.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -4.6692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -5.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9061   -5.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6699   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3980   -3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2404   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2658   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -1.4971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -2.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -2.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13  9  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 16  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0275695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(N=C(O)C2CSSCC(N=C(O)C3=CSC1=N3)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C1=NC(=CS1)C(O)=N2)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N8O8S4/c1-13(2)7-17-31-37-19(9-49-31)25(43)35-22-12-52-51-11-21(27(45)39-23(15(5)41)29(47)33-17)36-26(44)20-10-50-32(38-20)18(8-14(3)4)34-30(48)24(16(6)42)40-28(22)46/h9-10,13-18,21-24,41-42H,7-8,11-12H2,1-6H3,(H,33,47)(H,34,48)(H,35,43)(H,36,44)(H,39,45)(H,40,46)

> <INCHI_KEY>
MASBANRVOBJFHH-UHFFFAOYSA-N

> <FORMULA>
C32H46N8O8S4

> <MOLECULAR_WEIGHT>
799.01

> <EXACT_MASS>
798.232145169

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
80.52876309317722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1^{4,7}.1^{17,20}]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol

> <JCHEM_LOGP>
-0.5201869175682419

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-7.022546050718323

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.633505035468116

> <JCHEM_PKA_STRONGEST_BASIC>
15.302507893577488

> <JCHEM_POLAR_SURFACE_AREA>
261.78

> <JCHEM_REFRACTIVITY>
199.9592

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1^{4,7}.1^{17,20}]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      16.554   2.631   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.542   1.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.031   1.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.041   0.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.029  -1.147   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.665  -0.436   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.093  -0.541   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.347   0.806   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.161  -1.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.701  -1.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.546  -2.360   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.395   0.168   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.124  -3.473   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.081  -5.197   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.790  -6.036   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.541  -5.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.887  -7.421   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      13.797  -8.934   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      13.572 -10.446   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      12.122 -10.415   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.420  -8.841   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.151  -7.854   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      15.152  -6.604   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.430  -7.464   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.993  -5.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.435  -4.526   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      17.496  -2.968   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0      15.972  -2.476   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      15.159  -3.822   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.789  -8.681   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.847  -7.142   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       9.228  -8.716   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.717  -8.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.438 -10.259   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.611 -11.258   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.987 -10.776   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.235  -8.148   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.425  -9.458   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       5.031  -7.080   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.984  -5.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.541  -4.904   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.353  -5.885   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.610  -7.404   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.910  -5.347   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.049  -4.280   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       7.346  -5.085   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.571  -4.095   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.963  -2.636   0.000  0.00  0.00           C+0
HETATM   49  S   UNK     0       6.423  -2.795   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      10.187  -4.380   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.206  -5.567   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      11.903  -4.295   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   52                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    5   29                                                  
CONECT   29   28   25                                                       
CONECT   30   21   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   16                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆N₈O₈S₄

Average Mass

799.0100 Da

Monoisotopic Mass

798.23215 Da

IUPAC Name

11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1^{4,7}.1^{17,20}]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(N=C(O)C2CSSCC(N=C(O)C3=CSC1=N3)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C1=NC(=CS1)C(O)=N2)C(C)O

InChI Identifier

InChI=1S/C32H46N8O8S4/c1-13(2)7-17-31-37-19(9-49-31)25(43)35-22-12-52-51-11-21(27(45)39-23(15(5)41)29(47)33-17)36-26(44)20-10-50-32(38-20)18(8-14(3)4)34-30(48)24(16(6)42)40-28(22)46/h9-10,13-18,21-24,41-42H,7-8,11-12H2,1-6H3,(H,33,47)(H,34,48)(H,35,43)(H,36,44)(H,39,45)(H,40,46)

InChI Key

MASBANRVOBJFHH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lissoclinum patella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Alpha-dipeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Azole
Heteroaromatic compound
Thiazole
Carboxamide group
Lactam
Organic disulfide
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.52	ChemAxon
pKa (Strongest Acidic)	-7.6	ChemAxon
pKa (Strongest Basic)	15.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	199.96 m³·mol⁻¹	ChemAxon
Polarizability	80.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73836400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol (NP0275695)

MOL for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

3D MOL for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

3D SDF for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

3D-SDF for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

PDB for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

3D PDB for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

SMILES for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

INCHI for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

Structure for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)

3D Structure for NP0275695 (11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octaazatetracyclo[12.12.4.1⁴,⁷.1¹⁷,²⁰]dotriaconta-2,4,7(32),9,12,15,17,20(31),22,25-decaene-3,10,13,16,23,26-hexol)